9-[[methyl(2H-tetrazol-5-ylmethyl)amino]methyl]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione

C16H18N8O4 — CID 19696198

IUPAC9-[[methyl(2H-tetrazol-5-ylmethyl)amino]methyl]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione
SMILESCN(Cc1nn[nH]n1)CC1CCc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1
InChIInChI=1S/C16H18N8O4/c1-23(7-13-19-21-22-20-13)6-8-2-3-9-10(4-8)14-11(5-12(9)24(27)28)17-15(25)16(26)18-14/h5,8H,2-4,6-7H2,1H3,(H,17,25)(H,18,26)(H,19,20,21,22)
InChIKeyVUOVDBJNPUDPHP-UHFFFAOYSA-N
MW386.37 g/mol
LogP-0.13
Rot. Bonds5

About 9-[[methyl(2H-tetrazol-5-ylmethyl)amino]methyl]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione

9-[[methyl(2H-tetrazol-5-ylmethyl)amino]methyl]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione (PubChem CID 19696198) has the molecular formula C16H18N8O4 and a molecular weight of 386.37 g/mol. Its IUPAC name is 9-[[methyl(2H-tetrazol-5-ylmethyl)amino]methyl]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione.

Molecular Properties

Compound Name9-[[methyl(2H-tetrazol-5-ylmethyl)amino]methyl]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione
PubChem CID19696198
Molecular FormulaC16H18N8O4
Molecular Weight386.37 g/mol
Exact Mass386.15
IUPAC Name9-[[methyl(2H-tetrazol-5-ylmethyl)amino]methyl]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione
SMILESCN(Cc1nn[nH]n1)CC1CCc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1
InChIInChI=1S/C16H18N8O4/c1-23(7-13-19-21-22-20-13)6-8-2-3-9-10(4-8)14-11(5-12(9)24(27)28)17-15(25)16(26)18-14/h5,8H,2-4,6-7H2,1H3,(H,17,25)(H,18,26)(H,19,20,21,22)
InChIKeyVUOVDBJNPUDPHP-UHFFFAOYSA-N
XLogP-0.13
TPSA166.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[[methyl(2H-tetrazol-5-ylmethyl)amino]methyl]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione?
The IUPAC name of 9-[[methyl(2H-tetrazol-5-ylmethyl)amino]methyl]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione (CID 19696198) is 9-[[methyl(2H-tetrazol-5-ylmethyl)amino]methyl]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione.
What is the SMILES notation for 9-[[methyl(2H-tetrazol-5-ylmethyl)amino]methyl]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione?
The canonical SMILES for 9-[[methyl(2H-tetrazol-5-ylmethyl)amino]methyl]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione is CN(Cc1nn[nH]n1)CC1CCc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1.
What is the InChIKey of 9-[[methyl(2H-tetrazol-5-ylmethyl)amino]methyl]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione?
The InChIKey is VUOVDBJNPUDPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N8O4/c1-23(7-13-19-21-22-20-13)6-8-2-3-9-10(4-8)14-11(5-12(9)24(27)28)17-15(25)16(26)18-14/h5,8H,2-4,6-7H2,1H3,(H,17,25)(H,18,26)(H,19,20,21,22).
What are the key properties of 9-[[methyl(2H-tetrazol-5-ylmethyl)amino]methyl]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione?
9-[[methyl(2H-tetrazol-5-ylmethyl)amino]methyl]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione has a molecular weight of 386.37 g/mol, XLogP of -0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[methyl(2H-tetrazol-5-ylmethyl)amino]methyl]-6-nitro-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione is sourced from PubChem (CID 19696198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).